三氰酸-硼酸为主体晶格的四丁基铵层状包合物的合成及晶体结构  

SYNTHESIS AND CRYSTAL STRUCTURE OF TETRABUTYL AMMONIUM INCLUSION COMPLEX WITH BORIC ACID AND CYANURIC ACID MOLECULES AS ANIONIC HOST LATTICE BUILDING

作　　者：张莉[1,2] 李可[1] 杨云霞[1] 李奇[1] 

机构地区：[1]北京师范大学化学学院,北京100875 [2]济宁职业技术学院生化系,山东济宁272000

出　　处：《北京师范大学学报（自然科学版）》2011年第2期170-174,共5页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(20571012;20871019)

摘　　要：合成了三氰酸阴离子和硼酸为主体晶格的正四丁基铵阳离子包合物(n-C4H9)4N+.C3H2N3O3-.H3BO3,并通过单晶X射线衍射法对其进行了晶体结构测定.结果表明:晶体属三斜晶系,空间群为P1(No.2),a=0.973 99(16)nm,b=1.023 15(17)nm,c=1.293 2(2)nm,α=101.269(3)°,β=92.071(3)°,γ=98.155(3)°,Z=2,V=1.248 4(4)nm3,Dc=1.150 g.cm-3,μ(MoKα)=0.084 mm-1,F(000)=472,对5 010个独立衍射点的最终偏离因子R1=0.055 8.在标题化合物的晶体结构中,对称中心相连的三氰酸阴离子之间通过1对N—H…O氢键相连,形成沿b轴无限延伸的锯齿形长链.2个硼酸分子由1对O—H…O氢键连接,形成中心对称的二聚体.硼酸二聚体向外的2个羟基分别与邻近的三氰酸阴离子氢键长链通过O—H…O和O—H…N氢键连接,在(10 1)平面内形成无限伸展的波形氢键平面网格.四丁基铵阳离子穿插在氢键平面之间,形成类"三明治"式层状包合物.A new inclusion complex, （n-C4H9）4N＋-CaH2N3O-3 ·H3BO3, is prepared and characterized by X-ray crystallography. Crystal data： triclinic, space group P-1（No. 2）, a=0. 973 99（16） nm, bhl. 023 15（17） nm, c=1. 293 2（2） nm, a=101. 269（3）°, β=92. 071（3）°, Y=98. 155（3）°, Z=2, V=1. 2484（4） nma, Dc= 1. 150 g·cm-3, μ（MoKo）=0. 084 mm-1 , F（000）=472, and R1 =0. 055 8 for 5 010 independent reflections. In the crystal, structure of the title compound, two cyanuric anions related by symmetric center are linked by a pair of N--H…O hydrogen bonds to form a zigzag ribbon parallel to the b axis. Two boric acids related by symmetric center form a dimer by a pair of O--H…O hydrogen bonds. Further hydrogen bonds between boric acid dimer and cyanurie anions of adjacent ribbons are formed and two-dimensional puckered layer parallel to the （101） family of planes is thus formed. The complex features a sandwich-like structure in which the tetra-n- butylammonium cations occupy the space between cyanuric anions-boric acid layers.

关 键 词：三氰酸 硼酸 季铵阳离子 包合物 晶体结构 氢键 

分 类 号：TQ163[化学工程—高温制品工业]